5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C18H18ClN5 — CID 3473222

IUPAC5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nc(N)nn32)c1
InChIInChI=1S/C18H18ClN5/c1-11-3-2-4-13(9-11)16-10-15(12-5-7-14(19)8-6-12)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)
InChIKeyGTKGJGNVDZACDC-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.97
Rot. Bonds2

About 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 3473222) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID3473222
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nc(N)nn32)c1
InChIInChI=1S/C18H18ClN5/c1-11-3-2-4-13(9-11)16-10-15(12-5-7-14(19)8-6-12)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)
InChIKeyGTKGJGNVDZACDC-UHFFFAOYSA-N
XLogP3.97
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 3473222) is 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nc(N)nn32)c1.
What is the InChIKey of 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is GTKGJGNVDZACDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-11-3-2-4-13(9-11)16-10-15(12-5-7-14(19)8-6-12)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23).
What are the key properties of 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 339.83 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 3473222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).